#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236698.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2236698_Fobs loop_ _publ_author_name 'Jin, Shouwen' 'Huang, Yanfei' 'Wei, Shuaishuai' 'Zhou, Yong' 'Zhou, Yingping' _publ_section_title ; Poly[diammonium [(\m~4~-butane-1,2,3,4-tetracarboxylato)zincate] tetrahydrate] ; _journal_coeditor_code WM2679 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1268 _journal_page_last m1269 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.761 _cell_angle_gamma 90.000 _cell_length_a 14.1153 _cell_length_b 8.8505 _cell_length_c 13.5704 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file wm2679Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 120216e in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 8261.46 9558.92 102.36 o 4 0 0 1793.01 2142.17 260.83 o 6 0 0 20004.50 17800.16 1282.89 o 8 0 0 4742.07 4687.98 247.12 o 10 0 0 1224.57 1076.32 139.37 o 12 0 0 3227.48 3159.47 142.49 o 14 0 0 1801.14 1653.18 111.17 o 1 1 0 27282.64 21171.24 5083.14 o 3 1 0 679.20 743.47 104.74 o 5 1 0 9235.96 10756.49 505.79 o 7 1 0 1760.05 1548.69 133.55 o 9 1 0 198.04 177.14 14.64 o 11 1 0 3781.46 3343.31 174.57 o 13 1 0 2827.26 2528.81 93.48 o 15 1 0 793.24 586.07 90.43 o 0 2 0 20026.99 18549.59 439.73 o 2 2 0 9678.39 9262.55 734.98 o 4 2 0 7215.10 6409.91 180.89 o 6 2 0 25214.90 22995.90 1310.53 o 8 2 0 4159.32 4287.33 120.29 o 10 2 0 2572.73 2624.88 154.96 o 12 2 0 1958.70 1813.49 124.63 o 14 2 0 1330.41 1027.45 195.55 o 1 3 0 7290.91 6144.71 249.13 o 3 3 0 73.59 43.83 6.25 o 5 3 0 9926.05 9411.30 229.74 o 7 3 0 19616.91 18462.51 1124.29 o 9 3 0 4515.50 4462.34 184.56 o 11 3 0 2502.44 2432.72 114.38 o 13 3 0 228.98 172.76 29.43 o 0 4 0 83.18 77.88 22.35 o 2 4 0 447.30 363.15 27.65 o 4 4 0 8735.91 7411.08 455.66 o 6 4 0 12880.85 12860.39 613.63 o 8 4 0 2672.94 2626.70 92.97 o 10 4 0 3063.51 2964.28 80.07 o 12 4 0 2073.15 1865.53 115.22 o 14 4 0 274.35 210.17 36.11 o 1 5 0 7090.06 7461.03 271.29 o 3 5 0 4767.77 5309.00 501.54 o 5 5 0 11065.99 10976.53 653.04 o 7 5 0 3434.03 3020.90 324.77 o 9 5 0 2070.25 2151.84 265.61 o 11 5 0 1495.39 1364.57 98.05 o 13 5 0 1793.17 1491.97 78.21 o 0 6 0 3270.97 3580.57 169.56 o 2 6 0 4785.49 4563.56 174.10 o 4 6 0 4405.22 4597.85 240.52 o 6 6 0 34.05 23.86 18.13 o 8 6 0 1112.01 1087.48 53.49 o 10 6 0 1683.30 1523.53 155.10 o 12 6 0 968.24 896.91 60.58 o 1 7 0 6549.66 7954.44 261.51 o 3 7 0 7924.52 8350.25 739.90 o 5 7 0 599.48 570.24 40.12 o 7 7 0 554.76 689.40 72.60 o 9 7 0 1784.61 1605.77 234.63 o 11 7 0 541.29 536.97 44.85 o 0 8 0 634.12 676.16 128.67 o 2 8 0 3597.15 4079.06 159.00 o 4 8 0 1277.77 1221.23 155.87 o 6 8 0 685.26 655.32 80.69 o 8 8 0 471.27 564.07 169.28 o 10 8 0 522.30 510.16 44.01 o 1 9 0 989.13 1148.25 93.19 o 3 9 0 1569.85 1788.21 76.05 o 5 9 0 655.60 774.23 54.89 o 7 9 0 1697.82 2232.38 256.51 o 0 10 0 592.75 872.09 116.78 o 2 10 0 572.91 814.43 73.13 o 4 10 0 462.71 503.65 58.03 o -15 1 1 0.93 7.76 25.69 o -13 1 1 231.63 224.43 27.32 o -11 1 1 90.11 83.37 24.21 o -9 1 1 28.77 34.41 10.76 o -7 1 1 22.22 13.50 6.57 o -5 1 1 2145.26 2334.47 206.72 o -3 1 1 1007.31 1051.43 100.79 o -1 1 1 755.51 894.18 69.36 o 1 1 1 5799.34 4232.02 975.78 o 3 1 1 6765.65 6077.41 76.53 o 5 1 1 1173.12 1574.59 96.78 o 7 1 1 112.32 141.88 14.05 o 9 1 1 612.44 540.07 38.16 o 11 1 1 1951.45 1677.51 81.05 o 13 1 1 16.37 16.29 23.02 o 15 1 1 110.43 61.06 28.43 o -14 2 1 280.28 243.62 32.20 o -12 2 1 3.77 5.30 17.50 o -10 2 1 139.38 127.85 17.47 o -8 2 1 189.27 164.70 13.71 o -6 2 1 151.11 139.70 14.03 o -4 2 1 862.02 737.48 63.43 o -2 2 1 6375.90 6052.72 510.52 o 0 2 1 69.54 102.17 15.35 o 2 2 1 29472.60 26933.16 1832.47 o 4 2 1 13384.29 13648.33 666.83 o 6 2 1 37.43 41.29 9.90 o 8 2 1 301.21 254.45 23.69 o 10 2 1 139.02 156.87 19.35 o 12 2 1 783.65 582.97 62.56 o 14 2 1 0.83 3.17 23.19 o -15 3 1 283.40 248.08 43.19 o -13 3 1 9.59 -6.26 21.56 o -11 3 1 185.36 187.82 27.33 o -9 3 1 43.05 26.97 16.90 o -7 3 1 1096.91 971.02 115.77 o -5 3 1 1607.03 1711.60 95.39 o -3 3 1 4805.27 4008.08 229.75 o -1 3 1 703.83 697.32 53.13 o 1 3 1 1409.75 1593.35 55.69 o 3 3 1 17.69 7.87 7.16 o 5 3 1 737.95 748.50 42.76 o 7 3 1 1194.19 1072.67 100.69 o 9 3 1 68.27 48.65 17.04 o 11 3 1 451.54 427.63 29.81 o 13 3 1 505.36 387.80 45.65 o -14 4 1 15.21 37.33 28.65 o -12 4 1 47.30 -9.11 25.71 o -10 4 1 375.33 411.99 54.30 o -8 4 1 568.11 555.86 34.50 o -6 4 1 22.60 12.86 9.84 o -4 4 1 11.48 -4.74 7.69 o -2 4 1 6744.70 7514.53 516.06 o 0 4 1 22.01 32.37 6.52 o 2 4 1 932.28 1094.27 44.09 o 4 4 1 2281.58 2396.11 192.06 o 6 4 1 490.92 441.01 61.92 o 8 4 1 426.02 430.87 41.27 o 10 4 1 747.13 673.09 49.86 o 12 4 1 2.86 7.23 23.62 o 14 4 1 5.18 25.48 30.90 o -13 5 1 46.50 34.35 26.80 o -11 5 1 197.77 181.83 29.62 o -9 5 1 0.06 -23.56 17.09 o -7 5 1 13.21 18.35 15.08 o -5 5 1 507.41 420.31 59.60 o -3 5 1 146.51 79.84 12.98 o -1 5 1 284.51 409.02 21.76 o 1 5 1 2452.21 2987.84 179.31 o 3 5 1 576.58 575.32 62.90 o 5 5 1 688.37 617.04 34.50 o 7 5 1 443.43 333.08 86.42 o 9 5 1 303.62 229.96 39.29 o 11 5 1 442.98 355.69 36.09 o 13 5 1 0.35 -20.86 25.41 o -12 6 1 43.28 41.68 26.02 o -10 6 1 0.28 -5.75 17.02 o -8 6 1 2.39 1.26 17.49 o -6 6 1 48.71 33.56 16.69 o -4 6 1 0.97 -23.93 15.96 o -2 6 1 400.86 354.17 20.22 o 0 6 1 4.15 -11.71 9.29 o 2 6 1 1732.05 1708.38 190.83 o 4 6 1 0.38 7.43 15.75 o 6 6 1 9.63 25.96 17.71 o 8 6 1 82.63 89.31 27.63 o 10 6 1 437.31 456.95 56.11 o 12 6 1 67.27 58.84 24.02 o -11 7 1 97.21 120.60 28.91 o -9 7 1 1.02 10.52 24.48 o -7 7 1 35.26 33.63 22.49 o -5 7 1 459.26 390.30 50.12 o -3 7 1 1270.38 1093.22 174.56 o -1 7 1 84.50 65.80 16.62 o 1 7 1 1759.41 1801.29 152.29 o 3 7 1 5.36 -2.00 18.60 o 5 7 1 2633.37 2855.40 436.30 o 7 7 1 709.65 652.70 70.19 o 9 7 1 0.24 12.48 23.05 o 11 7 1 42.33 22.72 22.04 o -10 8 1 73.75 90.87 36.36 o -8 8 1 334.39 325.39 47.72 o -6 8 1 74.36 57.98 24.34 o -4 8 1 679.86 653.96 107.26 o -2 8 1 251.60 273.96 32.31 o 0 8 1 36.45 2.02 21.79 o 2 8 1 634.81 751.61 76.49 o 4 8 1 1127.29 1160.34 59.74 o 6 8 1 32.46 14.96 22.19 o 8 8 1 870.78 839.09 178.16 o -7 9 1 1.66 36.78 39.25 o -5 9 1 8.14 0.73 23.85 o -3 9 1 11.79 -12.63 25.65 o -1 9 1 130.44 150.57 42.09 o 1 9 1 157.55 125.66 30.05 o 3 9 1 759.14 832.28 79.57 o 5 9 1 525.75 524.64 78.29 o 7 9 1 139.72 117.87 47.40 o -4 10 1 76.27 92.25 33.66 o -2 10 1 72.20 71.95 40.57 o 0 10 1 0.01 -8.59 41.03 o 2 10 1 164.68 160.90 48.99 o 4 10 1 18.42 4.54 28.51 o -16 0 2 2088.03 2053.18 142.09 o -14 0 2 4393.35 3614.02 157.71 o -12 0 2 3551.96 3065.63 88.92 o -10 0 2 29.20 28.15 21.41 o -8 0 2 144.56 101.75 28.00 o -6 0 2 4563.17 4697.74 465.96 o -4 0 2 4149.23 6251.85 248.74 o -2 0 2 34020.06 46168.00 1583.62 o 0 0 2 2189.94 2077.45 43.09 o 2 0 2 48357.78 43180.72 327.43 o 4 0 2 13081.85 10839.17 144.25 o 6 0 2 4708.84 4728.05 81.71 o 8 0 2 8851.76 9983.89 156.47 o 10 0 2 4919.50 4743.04 224.79 o 12 0 2 569.04 550.26 60.07 o 14 0 2 1198.94 809.37 76.01 o -15 1 2 2379.92 2280.81 531.44 o -13 1 2 5568.67 5233.43 381.78 o -11 1 2 4855.80 4930.13 408.49 o -9 1 2 817.35 833.53 43.20 o -7 1 2 10591.48 11949.66 375.86 o -5 1 2 11803.81 13531.72 745.18 o -3 1 2 18802.90 24673.72 725.24 o -1 1 2 7618.23 7220.46 355.23 o 1 1 2 15158.04 13889.47 382.75 o 3 1 2 29327.09 28736.40 582.66 o 5 1 2 149.77 125.06 12.69 o 7 1 2 650.42 574.27 25.44 o 9 1 2 8364.40 8157.90 392.31 o 11 1 2 1602.23 1494.95 117.10 o 13 1 2 56.64 43.38 23.90 o -14 2 2 1267.32 1377.20 85.19 o -12 2 2 2677.96 2589.76 252.04 o -10 2 2 910.06 969.69 55.11 o -8 2 2 9989.15 12689.96 437.46 o -6 2 2 12051.25 15216.11 446.62 o -4 2 2 42.89 33.20 6.23 o -2 2 2 10043.34 9130.81 535.95 o 0 2 2 26406.36 25581.93 394.25 o 2 2 2 5296.19 4882.79 80.04 o 4 2 2 13573.62 10990.00 371.89 o 6 2 2 1629.71 1377.48 203.40 o 8 2 2 8106.35 6736.75 1233.48 o 10 2 2 3956.67 3603.16 183.72 o 12 2 2 653.10 586.85 39.82 o 14 2 2 1036.97 810.32 56.25 o -15 3 2 15.62 -6.10 22.03 o -13 3 2 2590.87 2507.87 227.35 o -11 3 2 2511.62 2796.36 256.88 o -9 3 2 5260.14 6395.21 274.68 o -7 3 2 12484.85 12750.66 509.41 o -5 3 2 18346.61 16822.75 424.91 o -3 3 2 4195.96 3539.86 151.20 o -1 3 2 3641.41 2982.37 104.58 o 1 3 2 1161.49 985.00 56.49 o 3 3 2 10759.45 10417.63 510.67 o 5 3 2 8391.83 8446.04 793.39 o 7 3 2 2103.65 1508.57 89.51 o 9 3 2 3379.13 2841.62 173.04 o 11 3 2 763.09 638.33 48.36 o 13 3 2 2498.88 2330.96 122.03 o -14 4 2 64.02 34.74 31.56 o -12 4 2 2764.90 2574.31 102.28 o -10 4 2 6229.28 6693.51 324.47 o -8 4 2 4065.36 4529.66 163.52 o -6 4 2 10019.12 9661.75 169.28 o -4 4 2 17340.77 16685.93 420.44 o -2 4 2 815.75 635.77 32.24 o 0 4 2 2054.13 1733.75 71.35 o 2 4 2 10092.57 9369.39 896.19 o 4 4 2 3852.51 3430.36 146.72 o 6 4 2 1651.70 1486.63 209.97 o 8 4 2 3753.34 3279.78 207.69 o 10 4 2 938.59 886.24 121.79 o 12 4 2 1028.13 982.10 66.96 o -13 5 2 54.91 39.11 29.80 o -11 5 2 2862.92 3047.11 90.22 o -9 5 2 2359.66 2270.47 121.01 o -7 5 2 3502.02 3107.66 353.13 o -5 5 2 1782.77 1663.63 95.75 o -3 5 2 3414.54 3222.97 147.70 o -1 5 2 8242.12 8069.54 611.83 o 1 5 2 9243.64 11085.51 513.65 o 3 5 2 1073.44 853.02 50.97 o 5 5 2 1770.73 1625.74 138.99 o 7 5 2 10414.84 9007.47 2861.52 o 9 5 2 1512.64 1289.23 165.88 o 11 5 2 508.44 595.53 58.71 o -12 6 2 3648.97 3806.12 211.05 o -10 6 2 2054.82 1700.77 64.94 o -8 6 2 100.75 89.30 23.64 o -6 6 2 4013.02 3906.30 202.21 o -4 6 2 7724.85 6994.57 276.35 o -2 6 2 5546.57 5487.11 192.62 o 0 6 2 2208.71 2492.69 92.38 o 2 6 2 4837.14 4707.41 490.44 o 4 6 2 1498.69 1296.66 210.94 o 6 6 2 3551.17 3509.17 192.00 o 8 6 2 600.86 524.75 108.05 o 10 6 2 712.11 668.53 57.07 o -11 7 2 1185.35 1110.42 78.98 o -9 7 2 279.85 287.88 34.48 o -7 7 2 322.90 339.38 57.60 o -5 7 2 1772.08 1642.78 63.28 o -3 7 2 1933.10 1778.48 179.12 o -1 7 2 5085.97 5925.69 132.61 o 1 7 2 5009.36 4575.66 810.71 o 3 7 2 1086.39 911.36 180.71 o 5 7 2 3044.05 3297.55 184.67 o 7 7 2 2468.86 2853.79 162.95 o 9 7 2 700.74 741.09 66.37 o -10 8 2 1467.99 1846.10 107.46 o -8 8 2 1127.08 1258.52 290.83 o -6 8 2 735.41 726.23 110.27 o -4 8 2 2114.95 2180.68 390.64 o -2 8 2 878.76 889.37 52.20 o 0 8 2 5082.55 5809.86 496.30 o 2 8 2 1620.40 1701.54 260.58 o 4 8 2 781.55 859.84 110.25 o 6 8 2 1235.72 1226.50 164.49 o 8 8 2 1366.07 1414.65 141.69 o -7 9 2 230.37 242.43 51.26 o -5 9 2 2754.76 3119.82 152.92 o -3 9 2 1087.71 1206.14 69.56 o -1 9 2 178.24 201.64 61.95 o 1 9 2 1886.54 2435.20 89.13 o 3 9 2 1559.22 1890.41 186.71 o 5 9 2 894.97 1002.53 180.63 o 7 9 2 559.72 717.16 81.26 o -4 10 2 698.09 825.42 78.72 o -2 10 2 449.44 642.17 71.19 o 0 10 2 650.83 888.23 78.24 o 2 10 2 793.48 931.92 119.01 o -15 1 3 366.07 341.36 50.83 o -13 1 3 469.26 429.95 47.27 o -11 1 3 0.00 -18.19 15.97 o -9 1 3 1158.69 1171.26 39.59 o -7 1 3 738.69 831.67 66.97 o -5 1 3 1976.88 3218.20 185.22 o -3 1 3 6999.54 8651.84 247.61 o -1 1 3 178.68 195.11 10.55 o 1 1 3 3165.32 2833.84 88.21 o 3 1 3 14465.69 15892.31 930.83 o 5 1 3 59.54 62.22 18.75 o 7 1 3 36.36 96.00 29.10 o 9 1 3 442.35 407.03 30.73 o 11 1 3 30.31 26.43 37.49 o 13 1 3 0.09 -11.66 25.01 o -16 2 3 743.63 673.26 198.28 o -14 2 3 360.89 346.00 37.20 o -12 2 3 789.42 865.02 70.47 o -10 2 3 0.23 -16.24 15.00 o -8 2 3 1422.88 1551.54 38.13 o -6 2 3 2642.55 3081.94 151.31 o -4 2 3 12849.49 14976.97 807.52 o -2 2 3 3925.14 3934.99 147.17 o 0 2 3 3053.49 2836.68 141.48 o 2 2 3 6989.29 8351.86 810.26 o 4 2 3 3182.02 3313.77 144.98 o 6 2 3 171.62 150.25 24.84 o 8 2 3 111.71 109.10 23.79 o 10 2 3 419.47 384.78 31.63 o 12 2 3 90.15 77.81 21.37 o -15 3 3 40.38 21.28 28.72 o -13 3 3 1006.20 1070.79 74.02 o -11 3 3 17.53 -7.82 20.12 o -9 3 3 120.90 87.54 15.02 o -7 3 3 3645.68 4067.84 224.71 o -5 3 3 923.89 765.54 43.76 o -3 3 3 569.81 521.53 43.15 o -1 3 3 8261.32 8015.65 311.91 o 1 3 3 632.93 606.23 21.25 o 3 3 3 160.87 142.98 21.73 o 5 3 3 1640.87 1746.19 62.28 o 7 3 3 56.93 37.18 15.21 o 9 3 3 947.95 878.68 42.98 o 11 3 3 9.87 16.44 24.60 o 13 3 3 95.08 99.73 48.18 o -14 4 3 3.03 15.31 33.15 o -12 4 3 79.49 58.49 26.21 o -10 4 3 5433.56 6700.05 218.93 o -8 4 3 97.78 79.36 16.67 o -6 4 3 288.35 240.59 23.30 o -4 4 3 0.02 -10.86 8.24 o -2 4 3 1436.91 1275.98 84.83 o 0 4 3 686.74 628.14 45.28 o 2 4 3 123.27 114.53 12.07 o 4 4 3 350.16 325.71 24.30 o 6 4 3 53.12 62.07 22.87 o 8 4 3 25.77 4.17 25.63 o 10 4 3 381.24 310.20 40.66 o 12 4 3 95.74 84.83 33.56 o -13 5 3 13.58 9.13 29.76 o -11 5 3 1050.84 1242.54 56.73 o -9 5 3 8.84 -4.43 18.99 o -7 5 3 1495.16 1185.45 105.67 o -5 5 3 10.22 -5.25 9.26 o -3 5 3 7748.41 7829.00 136.92 o -1 5 3 536.14 471.92 33.69 o 1 5 3 1951.98 1873.78 94.47 o 3 5 3 1653.54 1337.71 285.20 o 5 5 3 194.89 119.24 22.19 o 7 5 3 102.83 92.12 29.96 o 9 5 3 304.99 227.68 36.92 o 11 5 3 16.49 4.37 26.30 o -12 6 3 782.07 788.03 175.41 o -10 6 3 58.86 74.44 27.05 o -8 6 3 702.39 700.28 106.78 o -6 6 3 180.94 165.83 21.20 o -4 6 3 5.03 -3.28 9.75 o -2 6 3 4114.83 4566.53 333.51 o 0 6 3 472.01 514.72 32.07 o 2 6 3 1655.42 1658.61 171.42 o 4 6 3 240.08 262.62 66.17 o 6 6 3 2.61 -11.50 40.77 o 8 6 3 373.62 408.01 49.46 o 10 6 3 84.78 73.54 32.31 o -11 7 3 110.51 85.29 26.67 o -9 7 3 7.55 14.74 20.58 o -7 7 3 61.09 71.11 31.60 o -5 7 3 248.79 299.61 33.60 o -3 7 3 141.43 91.11 19.96 o -1 7 3 19.19 0.92 14.08 o 1 7 3 161.88 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